element(s): ['Si'] AFLOW prototype label: A_tI4_141_a Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8146', '0.54949529'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0 0 0]] spacegroup = 141 cell = [[4.8146, 0, 0], [0, 4.8146, 0], [0, 0, 2.6456]] ========================================= Step Time Energy fmax BFGS: 0 09:47:32 102.746239 34.024401 BFGS: 1 09:47:32 97.892404 31.898552 BFGS: 2 09:47:32 93.322625 30.034800 BFGS: 3 09:47:32 89.161613 28.627182 BFGS: 4 09:47:32 85.347259 27.306626 BFGS: 5 09:47:32 81.793989 26.109837 BFGS: 6 09:47:32 78.398675 25.032458 BFGS: 7 09:47:32 75.073855 23.978298 BFGS: 8 09:47:32 71.825483 22.947941 BFGS: 9 09:47:32 68.658674 22.008780 BFGS: 10 09:47:32 65.577750 21.173299 BFGS: 11 09:47:32 62.586295 20.345887 BFGS: 12 09:47:32 59.684828 19.528065 BFGS: 13 09:47:32 56.887854 18.731250 BFGS: 14 09:47:32 54.206643 17.961647 BFGS: 15 09:47:32 51.637104 17.218021 BFGS: 16 09:47:32 49.175350 16.499212 BFGS: 17 09:47:32 46.817678 15.804128 BFGS: 18 09:47:32 44.560563 15.131741 BFGS: 19 09:47:32 42.400638 14.481081 BFGS: 20 09:47:32 40.334693 13.851229 BFGS: 21 09:47:32 38.359658 13.241320 BFGS: 22 09:47:32 36.472599 12.650533 BFGS: 23 09:47:32 34.670707 12.078093 BFGS: 24 09:47:32 32.951292 11.523262 BFGS: 25 09:47:32 31.311776 10.985342 BFGS: 26 09:47:32 29.749688 10.463671 BFGS: 27 09:47:32 28.262656 9.957617 BFGS: 28 09:47:32 26.848404 9.466583 BFGS: 29 09:47:32 25.504743 8.989999 BFGS: 30 09:47:32 24.228381 8.589485 BFGS: 31 09:47:32 23.005412 8.255285 BFGS: 32 09:47:32 21.829102 7.926047 BFGS: 33 09:47:32 20.699077 7.601779 BFGS: 34 09:47:32 19.634079 7.288180 BFGS: 35 09:47:32 18.634829 6.986032 BFGS: 36 09:47:32 17.697054 6.694644 BFGS: 37 09:47:32 16.816878 6.413389 BFGS: 38 09:47:32 15.990770 6.141696 BFGS: 39 09:47:32 15.215505 5.879043 BFGS: 40 09:47:32 14.488124 5.624953 BFGS: 41 09:47:32 13.805908 5.378987 BFGS: 42 09:47:32 13.165343 5.155137 BFGS: 43 09:47:32 12.551765 4.956573 BFGS: 44 09:47:32 11.956867 4.762299 BFGS: 45 09:47:32 11.380481 4.572213 BFGS: 46 09:47:32 10.822432 4.386215 BFGS: 47 09:47:32 10.282541 4.204204 BFGS: 48 09:47:32 9.760624 4.026087 BFGS: 49 09:47:32 9.256494 3.851767 BFGS: 50 09:47:32 8.769963 3.681154 BFGS: 51 09:47:33 8.300838 3.514158 BFGS: 52 09:47:33 7.848927 3.350690 BFGS: 53 09:47:33 7.414037 3.190666 BFGS: 54 09:47:33 6.995976 3.034000 BFGS: 55 09:47:33 6.594551 2.880612 BFGS: 56 09:47:33 6.209569 2.730422 BFGS: 57 09:47:33 5.840841 2.583350 BFGS: 58 09:47:33 5.488178 2.439321 BFGS: 59 09:47:33 5.151394 2.298261 BFGS: 60 09:47:33 4.830305 2.167406 BFGS: 61 09:47:33 4.524730 2.059328 BFGS: 62 09:47:33 4.234492 1.952977 BFGS: 63 09:47:33 3.959418 1.848312 BFGS: 64 09:47:33 3.699338 1.745289 BFGS: 65 09:47:33 3.452074 1.672142 BFGS: 66 09:47:33 3.214617 1.605089 BFGS: 67 09:47:33 2.986859 1.539232 BFGS: 68 09:47:33 2.768653 1.474544 BFGS: 69 09:47:33 2.560364 1.411157 BFGS: 70 09:47:33 2.362212 1.349174 BFGS: 71 09:47:33 2.173937 1.288555 BFGS: 72 09:47:33 1.995284 1.229263 BFGS: 73 09:47:33 1.826009 1.171261 BFGS: 74 09:47:33 1.665871 1.114514 BFGS: 75 09:47:33 1.514642 1.058986 BFGS: 76 09:47:33 1.372095 1.004645 BFGS: 77 09:47:33 1.238012 0.951460 BFGS: 78 09:47:33 1.112181 0.899400 BFGS: 79 09:47:33 0.994396 0.848434 BFGS: 80 09:47:33 0.884453 0.798535 BFGS: 81 09:47:33 0.782157 0.749674 BFGS: 82 09:47:33 0.687316 0.701824 BFGS: 83 09:47:33 0.599741 0.654961 BFGS: 84 09:47:33 0.519250 0.609059 BFGS: 85 09:47:33 0.445661 0.564094 BFGS: 86 09:47:33 0.378796 0.520043 BFGS: 87 09:47:33 0.318482 0.476884 BFGS: 88 09:47:33 0.264544 0.434595 BFGS: 89 09:47:33 0.216811 0.393157 BFGS: 90 09:47:33 0.175109 0.352549 BFGS: 91 09:47:33 0.139238 0.312754 BFGS: 92 09:47:33 0.108065 0.273747 BFGS: 93 09:47:33 0.081002 0.235481 BFGS: 94 09:47:33 0.057970 0.197937 BFGS: 95 09:47:33 0.038892 0.161100 BFGS: 96 09:47:33 0.023694 0.124952 BFGS: 97 09:47:33 0.012304 0.089477 BFGS: 98 09:47:33 0.004649 0.054661 BFGS: 99 09:47:33 0.000661 0.020487 BFGS: 100 09:47:33 0.000000 0.000304 BFGS: 101 09:47:33 0.000000 0.000002 BFGS: 102 09:47:33 -0.000000 0.000000 Minimization converged after 102 steps. Maximum force component: 1.0633932919890792e-31 eV/Angstrom Maximum stress component: 1.9718217702180044e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si'] basis = [[4.60961633e-33 1.30092651e-32 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.12709228e-32 5.00000000e-01 2.50000000e-01] [5.00000000e-01 4.13547353e-33 7.50000000e-01]] cellpar = Cell([[10.618180094965199, -5.643903284030115e-35, -2.3293722750781945e-36], [-4.195469305643401e-36, 10.6181800949652, 7.823652546981672e-18], [-2.0367269909718492e-53, 4.330946236865361e-18, 5.746042626019914]]) forces = [[ 1.63598968e-32 -2.86298194e-32 -2.10949294e-50] [ 6.54395872e-32 1.06339329e-31 1.10664756e-33] [-4.90796904e-32 -6.95295614e-32 -5.12305428e-50] [-3.27197936e-32 -5.72596388e-32 -4.21898588e-50]] stress = [-1.97182177e-12 -1.97182177e-12 -2.88718873e-13 -7.40791757e-31 1.10370616e-37 -9.10038836e-55] energy per atom = -1.7763568394002505e-15 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0